3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one

C24H27N5O4 — CID 135871697

IUPAC3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H27N5O4/c1-32-19-8-6-17(7-9-19)23-25-24(31)21(26-27-23)10-11-22(30)29-14-12-28(13-15-29)18-4-3-5-20(16-18)33-2/h3-9,16H,10-15H2,1-2H3,(H,25,27,31)
InChIKeyYMXQHBHDAACRKN-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.13
Rot. Bonds7

About 3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one

3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one (PubChem CID 135871697) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
PubChem CID135871697
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H27N5O4/c1-32-19-8-6-17(7-9-19)23-25-24(31)21(26-27-23)10-11-22(30)29-14-12-28(13-15-29)18-4-3-5-20(16-18)33-2/h3-9,16H,10-15H2,1-2H3,(H,25,27,31)
InChIKeyYMXQHBHDAACRKN-UHFFFAOYSA-N
XLogP2.13
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135871904
3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one
CID 135868389
6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-propoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135868503
3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135871956
3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
CID 135868669
3-(4-methoxyphenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8001578
6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872225
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 23474431
3-[3-[4-[(3-methoxyphenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135859010
ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
CID 135871909
3-[4-(cyclobutylmethoxy)-3-methoxyphenyl]-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135868751
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 9303326

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one (CID 135871697) is 3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one is COc1ccc(-c2nnc(CCC(=O)N3CCN(c4cccc(OC)c4)CC3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The InChIKey is YMXQHBHDAACRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-32-19-8-6-17(7-9-19)23-25-24(31)21(26-27-23)10-11-22(30)29-14-12-28(13-15-29)18-4-3-5-20(16-18)33-2/h3-9,16H,10-15H2,1-2H3,(H,25,27,31).
What are the key properties of 3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one has a molecular weight of 449.51 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135871697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).